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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -588.9745950 | -589.3167945 | 0.3421996 | 0.0000000 | 589.3167945 | ||||||
cm-1 | 1998.3 | 1739.2 | 259.1 | ||||||||
eV | -16026.814 | 0.248 | -16026.566 | -16036.126 | 0.216 | -16035.910 | 9.312 | 0.032 | 9.344 | 0.000 | 16036.126 |